7AQG

Crystal Structure of Small Molecule Inhibitor TM5484 Bound to Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.991870
Spacegroup name	P 1 21 1
Unit cell lengths	45.511, 71.482, 96.210
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	43.800 - 2.270
R-factor	0.2187
Rwork	0.215
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gwn
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.340	94.340	2.250
High resolution limit [Å]	2.130	6.740	2.130
Rmerge	0.077	0.041	0.875
Rmeas	0.090	0.048	1.015
Rpim	0.046	0.025	0.508
Total number of observations	124847	3816	18916
Number of reflections	33767	1113	4910
<I/σ(I)>	8.1	20.4	1.4
Completeness [%]	99.6	99	99.8
Redundancy	3.7	3.4	3.9
CC(1/2)	0.997	0.997	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M BIS-TRIS, 10% w/v PEG 3350